N-ethyl-3-{[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)carbamoyl]amino}-2-methylbenzamide

• ChemBase编号: 480362
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12nc(cn1cccn2)C(NC(=O)Nc1c(c(C(=O)NCC)ccc1)C)CC
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)NC(c1cn2c(n1)nccc2)CC
• InChI: InChI=1S/C20H24N6O2/c1-4-15(17-12-26-11-7-10-22-19(26)23-17)24-20(28)25-16-9-6-8-14(13(16)3)18(27)21-5-2/h6-12,15H,4-5H2,1-3H3,(H,21,27)(H2,24,25,28)
• InChIKey: GOIMWUASEVKCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)carbamoyl]amino}-2-methylbenzamide
• IUPAC传统名: N-ethyl-3-{[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)carbamoyl]amino}-2-methylbenzamide
• 别名: N-ethyl-3-({[(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)amino]carbonyl}amino)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.365265
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7759063
• LogD (pH = 7.4): 1.7769
• Log P: 1.7769132
• 摩尔折射率: 110.0992 cm^3
• 极化性: 39.993336 Å^3
• 极化表面积: 100.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.63
• 极化表面积: 100.42 Å^2
• 可自由旋转的化学键: 6